ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Feb-2018	B	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-897.593624927; Eh
9-Feb-2018	BTM-Ac-OAc	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-1546.74561623; Eh
9-Feb-2018	TS-SS-13	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-2444.84534098; Eh
9-Feb-2018	TS-RR-13	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-2444.84935352; Eh
9-Feb-2018	TS-SR-2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-2444.84558792; Eh
9-Feb-2018	BTM-Ac	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-1318.11952520; Eh
9-Feb-2018	HOAc	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-229.072877151; Eh
9-Feb-2018	D	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-898.073679102; Eh
30-Sep-2021	/Water/TS_water ch3ooh-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-202.435943096; Eh
20-Feb-2018	C	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Frequencies	-	-	-455.17630309; eV

Results 13141-13150 of 103569 (Search time: 0.009 seconds).